ethyl (1S,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate

C23H22ClFO5 — CID 41105802

IUPACethyl (1S,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C23H22ClFO5/c1-4-30-23(27)22-15(21-16(24)6-5-7-17(21)25)10-14(11-18(22)26)13-8-9-19(28-2)20(12-13)29-3/h5-9,11-12,15,22H,4,10H2,1-3H3/t15-,22-/m0/s1
InChIKeyURQYDJBJESXYHJ-NYHFZMIOSA-N
MW432.88 g/mol
LogP4.82
Rot. Bonds6

About ethyl (1S,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate

ethyl (1S,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 41105802) has the molecular formula C23H22ClFO5 and a molecular weight of 432.88 g/mol. Its IUPAC name is ethyl (1S,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID41105802
Molecular FormulaC23H22ClFO5
Molecular Weight432.88 g/mol
Exact Mass432.11
IUPAC Nameethyl (1S,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C23H22ClFO5/c1-4-30-23(27)22-15(21-16(24)6-5-7-17(21)25)10-14(11-18(22)26)13-8-9-19(28-2)20(12-13)29-3/h5-9,11-12,15,22H,4,10H2,1-3H3/t15-,22-/m0/s1
InChIKeyURQYDJBJESXYHJ-NYHFZMIOSA-N
XLogP4.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798686
ethyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99872404
ethyl (1S,6S)-6-(3-chloro-4-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99872406
ethyl 6-(2-chloro-6-fluorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 86805893
ethyl (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 100766610
ethyl (1R,6S)-6-(2-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124887697
ethyl (1S,6S)-6-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124888463
ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 3373639
ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 132587452
ethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801492
ethyl 2-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)cyclohex-3-ene-1-carboxylate
CID 71570355
ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 25362948

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 41105802) is ethyl (1S,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1c(F)cccc1Cl.
What is the InChIKey of ethyl (1S,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is URQYDJBJESXYHJ-NYHFZMIOSA-N. The full InChI is InChI=1S/C23H22ClFO5/c1-4-30-23(27)22-15(21-16(24)6-5-7-17(21)25)10-14(11-18(22)26)13-8-9-19(28-2)20(12-13)29-3/h5-9,11-12,15,22H,4,10H2,1-3H3/t15-,22-/m0/s1.
What are the key properties of ethyl (1S,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl (1S,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 432.88 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 41105802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).